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Zinc in PDB 7tsh: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Propyl)Pyridin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Propyl)Pyridin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Propyl)Pyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Propyl)Pyridin-2-Amine, PDB code: 7tsh was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.11 / 2.15
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.798, 152.74, 108.589, 90, 90.72, 90
R / Rfree (%) 21.4 / 27

Other elements in 7tsh:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Propyl)Pyridin-2-Amine also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Propyl)Pyridin-2-Amine (pdb code 7tsh). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Propyl)Pyridin-2-Amine, PDB code: 7tsh:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 7tsh

Go back to Zinc Binding Sites List in 7tsh
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Propyl)Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Propyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn511

b:50.5
occ:1.00
 SG A:CYS99 2.3 50.4 1.0
SG A:CYS94 2.4 56.5 1.0
SG B:CYS99 2.4 50.2 1.0
SG B:CYS94 2.5 58.8 1.0
CB B:CYS99 3.2 49.4 1.0
CB A:CYS94 3.3 50.4 1.0
CB A:CYS99 3.3 44.1 1.0
CB B:CYS94 3.4 56.6 1.0
CA B:CYS99 3.7 55.8 1.0
CA A:CYS99 3.8 51.8 1.0
N A:GLY101 4.0 48.3 1.0
N A:LEU100 4.1 58.5 1.0
N B:GLY101 4.3 41.2 1.0
C A:CYS99 4.3 56.7 1.0
N B:LEU100 4.3 51.6 1.0
CA A:GLY101 4.4 48.5 1.0
C B:CYS99 4.5 56.3 1.0
CA A:CYS94 4.7 57.1 1.0
CA B:GLY101 4.7 34.4 1.0
CA B:CYS94 4.8 54.8 1.0
N B:CYS99 4.9 54.2 1.0
C A:LEU100 4.9 54.2 1.0

Zinc binding site 2 out of 2 in 7tsh

Go back to Zinc Binding Sites List in 7tsh
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Propyl)Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Propyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn510

b:41.6
occ:1.00
 SG C:CYS99 2.2 42.8 1.0
SG C:CYS94 2.4 45.0 1.0
SG D:CYS94 2.4 46.5 1.0
SG D:CYS99 2.4 39.1 1.0
CB C:CYS99 3.2 41.8 1.0
CB D:CYS99 3.2 38.8 1.0
CB D:CYS94 3.4 40.5 1.0
CB C:CYS94 3.5 39.6 1.0
CA C:CYS99 3.7 50.5 1.0
CA D:CYS99 3.7 49.2 1.0
N C:LEU100 4.1 50.1 1.0
N C:GLY101 4.1 43.6 1.0
N D:GLY101 4.1 42.9 1.0
N D:LEU100 4.1 42.9 1.0
C C:CYS99 4.3 53.3 1.0
C D:CYS99 4.3 52.0 1.0
CA D:GLY101 4.5 49.7 1.0
CA C:GLY101 4.5 50.8 1.0
CA D:CYS94 4.8 47.1 1.0
CA C:CYS94 4.8 51.4 1.0
O D:HOH728 4.9 45.1 1.0
C C:LEU100 5.0 49.1 1.0

Reference:

D.Vasu, H.Li, C.D.Hardy, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Shortened Amino Sidechain As Potent, Selective, and Highly Permeable Human Neuronal Nitric Oxide Synthase Inhibitors. Bioorg.Med.Chem. V. 69 16878 2022.
ISSN: ESSN 1464-3391
PubMed: 35772285
DOI: 10.1016/J.BMC.2022.116878
Page generated: Wed Oct 30 11:45:51 2024

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